4,4'-((4-nitrophenyl)methylene)bis(3-methyl-1-(6-methyl-2-(methylthio)pyrimidin-4-yl)-1H-pyrazol-5-ol) compound with diethylamine (1:1) | 1299425-17-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,4'-((4-nitrophenyl)methylene)bis(3-methyl-1-(6-methyl-2-(methylthio)pyrimidin-4-yl)-1H-pyrazol-5-ol) compound with diethylamine (1:1)
• CAS: 1299425-17-4
• 化学式: C₄H₁₁N*C₂₇H₂₇N₉O₄S₂
• 分子量: 678.839
• InChiKey: HZQAGGDEXRJRCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.43
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  182.83
• 氢给体数：
  3.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  4,4'-((4-nitrophenyl)methylene)bis(3-methyl-1-(6-methyl-2-(methylthio)pyrimidin-4-yl)-1H-pyrazol-5-ol) compound with diethylamine (1:1) 在 溶剂黄146 作用下， 以 水 为溶剂， 以24%的产率得到4,4'-(4-nitrobenzylidene)bis[3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-ol]
  参考文献：
  名称：

  1-(Pyrimidin-4-yl)pyrazol-5(4H)-one derivatives: I. Synthesis of 3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-pyrazol-5-ol and specificity of its Knoevenagel reaction

  摘要：

  3-Methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-ol available via cyclocondensation of 6-methyl-2-methylsulfanylpyrimidin-4-ylhydrazine with ethyl acetoacetate reacted with aromatic aldehydes to give two kinds of products, 4-arylmethylidene-5-oxo-4,5-dihydropyrazole and arylbis(5-hydroxypyrazol-4-yl)methane derivatives, depending on the substituent in the aromatic aldehyde.

  DOI：

  10.1134/s1070363211020186
• 作为产物：
  描述：

  6-甲基-4-羟基-2-甲硫基嘧啶 在 五氯化磷 、 一水合肼 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 正丁醇 为溶剂， 反应 5.0h， 生成 4,4'-((4-nitrophenyl)methylene)bis(3-methyl-1-(6-methyl-2-(methylthio)pyrimidin-4-yl)-1H-pyrazol-5-ol) compound with diethylamine (1:1)
  参考文献：
  名称：

  1-(Pyrimidin-4-yl)pyrazol-5(4H)-one derivatives: I. Synthesis of 3-methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-pyrazol-5-ol and specificity of its Knoevenagel reaction

  摘要：

  3-Methyl-1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-ol available via cyclocondensation of 6-methyl-2-methylsulfanylpyrimidin-4-ylhydrazine with ethyl acetoacetate reacted with aromatic aldehydes to give two kinds of products, 4-arylmethylidene-5-oxo-4,5-dihydropyrazole and arylbis(5-hydroxypyrazol-4-yl)methane derivatives, depending on the substituent in the aromatic aldehyde.

  DOI：

  10.1134/s1070363211020186